CID 16051780

Schembl4320681

Structural Information

Molecular Formula
C18H22ClNO2S
SMILES
CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)Cl)SCC3CCCCC3
InChI
InChI=1S/C18H22ClNO2S/c1-2-22-18(21)16-17(23-11-12-6-4-3-5-7-12)14-10-13(19)8-9-15(14)20-16/h8-10,12,20H,2-7,11H2,1H3
InChIKey
XNKFEQSWUHGFEO-UHFFFAOYSA-N
Compound name
ethyl 5-chloro-3-(cyclohexylmethylsulfanyl)-1H-indole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

351.106 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.11328 181.3
[M+Na]+ 374.09522 188.8
[M-H]- 350.09872 185.9
[M+NH4]+ 369.13982 196.9
[M+K]+ 390.06916 181.8
[M+H-H2O]+ 334.10326 175.0
[M+HCOO]- 396.10420 189.4
[M+CH3COO]- 410.11985 191.0
[M+Na-2H]- 372.08067 179.1
[M]+ 351.10545 184.5
[M]- 351.10655 184.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe